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BioLiP

PDB CCD ID: RNO
Number of entries in BioLiP: 4
Chemical formula: C8 H7 N O3
InChI: InChI=1S/C8H7NO3/c10-9(11)7-3-1-6(2-4-7)8-5-12-8/h1-4,8H,5H2/t8-/m0/s1
InChIKey: YKIUTLHCSNCTDZ-QMMMGPOBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1[C@@H]2CO2)[N+](=O)[O-]
OpenEye OEToolkits 1.5.0c1cc(ccc1C2CO2)[N+](=O)[O-]
CACTVS 3.341[O-][N+](=O)c1ccc(cc1)[CH]2CO2
CACTVS 3.341[O-][N+](=O)c1ccc(cc1)[C@@H]2CO2
ACDLabs 10.04[O-][N+](=O)c1ccc(cc1)C2OC2
Name:(R)-PARA-NITROSTYRENE OXIDE;
(2R)-2-(4-NITROPHENYL)OXIRANE
DrugBank: DB04777
ZINC: ZINC000001020829
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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